seq stringlengths 9 7.18k | smiles stringlengths 1 1.98k | affinity_uM float32 0 1M | neg_log10_affinity_M float32 0 15 | smiles_can stringlengths 1 2.02k | affinity float32 -4.17 5.45 |
|---|---|---|---|---|---|
ATTLKEAADGAGRDFGFALDPNRLSEAQYKAIADSEFNLVVAENAMKWDATEPSQNSFSFGAGDRVASYAADTGKELYGHTLVWHSQLPDWAKNLNGSAFESAMVNHVTKVADHFEGKVASWDVVNEAFADGGGRRQDSAFQQKLGNGYIETAFRAARAADPTAKLCINDYNVEGINAKSNSLYDLVKDFKARGVPLDCVGFQSHLIVGQVPGDFRQNLQRFADLGVDVRITELDIRMRTPSDATKLATQAADYKKVVQACMQVTRCQGVTVWGITDKYSWVPDVFPGEGAALVWDASYAKKPAYAAVMEAF | O[C@H]1C[NH2+]C[C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O | 5.8 | 5.236572 | O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2C[NH2+]C[C@H](O)[C@H]2O)[C@@H]1O | -0.813833 |
DCGLRPLFEKKSLEDKTERELLESYIIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | O=C(N[C@@H](c1cccc(c1)Cl)C)CC1=C(Cl)C=C[C@H](N1O)NCC([C@@H]1C=CC=CN1O)(F)F | 0.00066 | 9.180456 | C[C@@H](NC(=O)CC1=C(Cl)C=C[C@@H](NCC(F)(F)[C@@H]2C=CC=CN2O)N1O)c1cccc(Cl)c1 | 1.714508 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | O=C1N(CC[C@@H]1NS(=O)(=O)c1cc2c(s1)cccn2)Cc1cc(ccc1O)C(=N)N | 1 | 6 | N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1 | -0.324415 |
LVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLK | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2[C@@H](C(=O)N[C@H]1CCCCCC([C@@H]1CO1)(O)O)CCCC2 | 0.003 | 8.522879 | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](CCCCCC(O)(O)[C@@H]2CO2)C(=O)N[C@H]1Cc1ccccc1 | 1.292949 |
SDGDTAMKAFNDTFWDPNAKMFWKDSKREKHQDFWVEAELWELVMDAYQHTSDPALKAELKTQIDDVYDGTVAKYGQDWTNNPFNDDIMWWAMGSARAYQITGNPRYLEAARDHFDFVYDTQWDEEFANGGIWWLNSDHNTKNACINFPAAQAALYLYDITKDEHYLNAATKIFRWGKTMLTDGNGKVFDRIEIEHGAVPDATHYNQGTYIGSAVGLYKATGNAVYLDDAVKAAKFTKNHLVDSNGVLNYEGPNGDLKGGKTILMRNLAHLQKTLDETGQYPEFSAEFDEWLAFNIEMAWSHQNSDHIVDGNWAGQGTYESWSSAAAVQALNG | OC[C@H]1O[C@H](OC[C@H]2C[NH2+]C[C@H]([C@@H]2O)O)[C@H]([C@H]([C@@H]1O)O)O | 1.1 | 5.958607 | OC[C@H]1O[C@H](OC[C@H]2C[NH2+]C[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | -0.350951 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTILEEMSLPGRWKPKMVGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPINIIGRNLLTQIGCTLNF | O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@H](c1ncc[nH]1)C(C)C)Cc1ccccc1)O)Cc1ccccc1 | 0.112 | 6.950782 | CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1 | 0.285111 |
DKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR | O=N(=O)Nc1nccn1Cc1ccc(nc1)Cl | 0.063 | 7.200659 | O=[N+]([O-])Nc1nccn1Cc1ccc(Cl)nc1 | 0.445302 |
AGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGGCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS | Clc1ccc(c(c1)Cl)[C@H](P(=O)(O)O)S | 3 | 5.522879 | O=P(O)(O)[C@H](S)c1ccc(Cl)cc1Cl | -0.630287 |
APFTYWLNPEIYDAGGLSRRAFPEGFVFGTAASAYQVEGMAKQGGRGPSIWDAFIEKPGTIPNNATADVTVDEYHRYKEDVNIMKNMGFDAYRFSISWSRIFPNGTGMVNQEGVDYYNRLIDYMVKKGIKPYANLYHYDLPLALHEQYLGWLSPNIVEAFADYADFCFQTFGDRVKDWFTFNEPRCVAALGYDNGFHAPGRCSGCDAGGNSTTEPYLAAHHLILSHAAAVKRYREKYQLYQKGRIGILLDFVWYEPFSDSNADRAAAQRARDFHLGWFLDPIIHGRYPYSMLEIVKDRMPTFSDEESRMVKDSIDYVGINHYTSFYMKDPGPWNLTPTSYQDDWHVGFAYERNGVPIGAQANSYWLYIVPWGINKAVTYVKETYGNPTMILSENGMDQPGNVSITQGVHDTVRIRYYRNYITELKKAIDDGAKVIGYFAWSLLDNFEWRLGYTSRFGIVYVDYKTLKRYPKDSAFWFKNMLS | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](c2n1ccn2)O | 10.4 | 4.982966 | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 | -0.976414 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | Clc1cccc(c1)CN1C(=N)NC(C1=O)(C)C | 200 | 3.69897 | CC1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O | -1.799557 |
QLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | COc1cc(CCc2ccccc2)c(c(c1C/C=C(\CCC=C(C)C)/C)O)C(=O)O | 0.019 | 7.721246 | COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(/C)CCC=C(C)C | 0.77904 |
CQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNVLLIPLGDDFRFKQNTEWDVQRVNYERLFEHINSQAHFNVQAQFGTLQEYFDAVHQAERAGQAEFPTLSGDFFTYADRSDNYWSGYYTSRPYHKRMDRVLMHYVRAAEMLSAWHSWDGMARIEERLEQARRELSLFQHHDGITGTAKTHVVVDYEQRMQEALKACQMVMQQSVYRLLTKPSIYSPDFSFSYFTLDDSRWPGSGVEDSRTTIILGEDILPSKHVVMHNTLPHWREQLVDFYVSSPFVSVTDLANNPVEAQVSPVWSWHHDTLTKTIHPQGSTTKYRIIFKARVPPMGLATYVLTISDSKPEHTSYASNLLLRKNPTSLPLGQYPEDVKFGDPREISLRVGNGPTLAFSEQGLLKSIQLTQDSPHVPVHFKFLKYGVRSHGDRSGAYLFLPNGPASPVELGQPVVLVTKGKLESSVSVGLPSVVHQTIMRGGAPEIRNLVDIGSLDNTEIVMRLETHIDSGDIFYTDLNGLQFIKRRRLDKLPLQANYYPIPSGMFIEDANTRLTLLTGQPLGGSSLASGELEIMQDRRLASDDERGLGQGVLDNKPVLHIYRLVLEKVNNCVRPSKLHPAGYLTSAAHKASQSLLDPLDKFIFAENEWIGAQGQFGGDHPSAREDLDVSVMRRLTKSSAKTQRVGYVLHRTNLMQCGTPEEHTQKLDVCHLLPNVARCERTTLTFLQNLEHLDGMVAPEVCPMETAAYVSSHS | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]([C@@H]2N1C(=O)C(=O)N2)O | 5,200 | 2.283997 | O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O | -2.706666 |
QAVVTQEPSVTVSPGGTVILTCGSSTGAVTSGHYANWFQQKPGQAPRALIFETDKKYSWTPGRFSGSLLGAKAALTISDAQPEDEAEYYCSLSDVDGYLFGGGTQLTVL | Oc1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C | 0.14 | 6.853872 | CN(C)c1ccc(C(c2ccc(O)cc2)c2ccc(N(C)C)cc2)cc1 | 0.222984 |
EIVFGTTVGDFGDMVKEQIQAELEKKGYTVKLVEFTDYVRPNLALAEGELDINVFQHKPYLDDFKKEHNLDITEVFQVPTAPLGLYPGKLKSLEEVKDGSTVSAPNDPSNFARVLVMLDELGWIKLKDGINPLTASKADIAENLKNIKIVELEAAQLPRSRADVDFAVVNGNYAISSGMKLTEALFQEPSFAYVNWSAVKTADKDSQWLKDVTEAYNSDAFKAYAHKRFEGYKSPAAWNE | CSCC[C@@H]([NH3+])C(=O)O | 3.5 | 5.455932 | CSCC[C@@H]([NH3+])C(=O)O | -0.673205 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | O=c1ccn(c(=O)[nH]1)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)O[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O | 0.027 | 7.568636 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]2C[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O | 0.681205 |
MPTLLRVYIDGPHGMGKTTTTQLLDIVYVPEPMTYWRVLGASETIANIFTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQCGGSWREDWGQLSGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRSMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGE | Cc1cn([C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O)c(=O)[nH]c1=O | 51.5 | 4.288193 | Cc1cn([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)c(=O)[nH]c1=O | -1.421818 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF | NS(=O)(=O)NC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OC(O3)(C)C | 2.135 | 5.670602 | CC1(C)O[C@@H]2CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 | -0.535585 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(CN1C(=O)NC2(C1=O)CCCCCC2)Nc1ccc(cc1)S(=O)(=O)N | 0.0012 | 8.920818 | NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1 | 1.54806 |
LDNGLLQTPPMGWLAWERFRCNINCDEDPKNCISEQLFMEMADRMAQDGWRDMGYTYLNIDDCWIGGRDASGRLMPDPKRFPHGIPFLADYVHSLGLKLGIYADMGNFTCMGYPGTTLDKVVQDAQTFAEWKVDMLKLDGCFSTPEERAQGYPKMAAALNATGRPIAFSCSWPAYEGGLPPRVQYSLLADICNLWRNYDDIQDSWWSVLSILNWFVEHQDILQPVAGPGHWNDPDMLLIGNFGLSLEQSRAQMALWTVLAAPLLMSTDLRTISAQNMDILQNPLMIKINQDPLGIQGRRIHKEKSLIEVYMRPLSNKASALVFFSCRTDMPYRYHSSLGQLNFTGSVIYEAQDVYSGDIISGLRDETNFTVIINPSGVVMWYLYPIK | OC[C@H]1[NH2+]C[C@@H]([C@H]([C@H]1O)O)O | 1.48 | 5.829738 | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@H]1O | -0.433566 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 1.4 | 5.853872 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.418095 |
MEYQLQQLASLTLVGIKETYENGRQAQQHIAGFWQRCYQEGVIADLQLKNNGDLAGILGLCIPELDGKMSYMIAVTGDNSADIAKYDVITLASSKYMVFEAQGAVPKAVQQKMEEVHHYIHQYQANTVKSAPFFELYQDGDTTSEKYITEIWMPVKGLEHHHHHH | CCN1[C@@H](c2ccccc2)c2cc(N)ccc2-c2c1cc(N)cc2 | 0.99 | 6.004365 | CCN1c2cc(N)ccc2-c2ccc(N)cc2[C@@H]1c1ccccc1 | -0.321617 |
YDNREIVMKYIHYKLSQRGYEWDSEVVHLTLRQAGDDFSRRYRRDFAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP | C[NH+](CC[C@@H](Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC1=NS(=O)(=O)c2c1ccc(c2)N1CC[N@H+](CC1)Cc1ccccc1c1ccc(cc1)Cl)CSc1ccccc1)C | 0.014 | 7.853872 | C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC2=NS(=O)(=O)c3cc(N4CC[NH+](Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc32)cc1[N+](=O)[O-] | 0.864063 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGY | CCCC[C@@H](C(=O)NCC(C)C)[NH2+]C[C@@H]1Cc2cccc(c2)CCCCc2cc(C(=O)N1)cc(c2)N(S(=O)(=O)C)CCC | 0.0221 | 7.655608 | CCCC[C@H]([NH2+]C[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C | 0.73696 |
KQLIEFVRWSPERAQHYRNKGYWIDQPLTRILTVGVQSHPHSLAIICGERQLSYIELDRLSTNLATRLAEKGLGKGDTALVQLPNVAEFYIVFFALLKAGVVVLNALYSHRQYELNAFIKQIQPKLLIGSRQHEVFSNNQFIDSLHDVNLSPEIILMLNHQATDFGLLDWIETPAETFVDFSSTPADEVAFFQLSGTGTPKLIPRTHNDYDYSVRASAEICGLNSNTRLLCALPAPHNFMLSSPGALGVLHAGGCVVMAPNPEPLNCFSIIQRHQVNMASLVPSAVIMWLEKAAQYKDQIQSLKLLQVGGASFPESLARQVPEVLNCKLQQVFGMAEGLVNYTRLDDSDEQIFTTQGRPISSDDEIKIVDEQYREVPEGEIGMLATRGPYTFCGYYQSPEHNSQVFDEDNYYYSGDLVQRTPDGNLRVVGRIK | OC(=O)c1cc(nc2c1cnn2Cc1ccncc1)c1ccccc1 | 0.058 | 7.236572 | O=C(O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 | 0.468325 |
NQPDWADEAANGAHQDAWKSLKADVENVYYMVKATYKNDPVWGNDFTCVGVMANDVNEDEKSIQAEFLFMNNADTNMQFATEKVTAVKMYGYNRENAFRYETEDGQVFTDVIAYSDDNCDVIYVPGTDGNEEGYELWTTDYDNIPANCLNKFNEYAVGRETRDVFTSACLEIAAA | C(c1cnc[nH]1)C[NH3+] | 0.0017 | 8.769551 | [NH3+]CCc1cnc[nH]1 | 1.451086 |
MTIFQFPQDFMWGTATAAYQIEGAYQEDGRGLSIWDTFAHTPGKVFNGDNGNVACDSYHRYEEDIRLMKELGIRTYRFSVSWPRIFPNGDGEVNQKGLDYYHRVVDLLNDNGIEPFCTLYHWDLPQALQDAGGWGNRRTIQAFVQFAETMFREFHGKIQHWLTFNEPWCIAFLSNMLGVHAPGLTNLQTAIDVGHHLLVAHGLSVRRFRELGTSGQIGIAPNVSWAVPYSTSEEDKAACARTISLHSDWFLQPIYQGSYPQFLVDWFAEQGATVPIQDGDMDIIGEPIDMIGINYYSMSVNRFNPEAGFLQSEEINMGLPVTDIGWPVESRGLYEVLHYLQKYGNIDIYITENGACINDEVVNGKVQDDRRISYMQQHLVQVHRAIHDGLHVKGYMAWSLLDNFEWAEGYSMRFGIIHVDFRTQVRTPKESYYWYRKVVGNNWLETRR | N=NNCCOCCOc1ccc(cc1)C1=NN=[N+](C1)C[C@@H]1[NH2+]C[C@H]([C@H]1O)O | 8.5 | 5.070581 | N=NNCCOCCOc1ccc(C2=NN=[N+](C[C@@H]3[NH2+]C[C@@H](O)[C@H]3O)C2)cc1 | -0.920246 |
SLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGDKVSHVSTGGGASLELLEGKVLPGVDALSNI | OC(=O)[C@@H](COP(=O)(O)O)O | 109 | 3.962574 | O=C(O)[C@H](O)COP(=O)(O)O | -1.630566 |
SKPQPIAAANWKCNGSQQSLSELIDLFNSTSINHDVQCVVASTFVHLAMTKERLSHPKFVIAAQNAIAKSGAFTGEVSLPILKDFGVNWIVLGHSERRAYYGETNEIVADKVAAAVASGFMVIACIGETLQERESGRTAVVVLTQIAAIAKKLKKADWAKVVIAYEPVWAIGTGKVATPQQAQEAHALIRSWVSSKIGADVAGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVDIIKATQ | OC(=O)[C@@H](COP(=O)(O)O)O | 1,300 | 2.886057 | O=C(O)[C@H](O)COP(=O)(O)O | -2.320698 |
GPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLALYQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQNNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVMEGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVNNGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAYALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGWQLMVSAYSRYPKEAVDLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQNAVSAPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILRHHHH | OC[C@H]1O[C@H](OC[C@H]2O[C@@]([C@H]([C@@H]2O)O)(O)CO)[C@@H]([C@H]([C@@H]1O)O)O | 13.8 | 4.860121 | OC[C@H]1O[C@H](OC[C@H]2O[C@@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -1.055167 |
PESADLRALAKHLYDSYIKSFPLTKAKARAILTTTDKSPFVIYDMNSLMMGEEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKD | CC[C@@H](c1ccccc1)NC(=O)c1ccc2c(c1)ccn2S(=O)(=O)c1cccc2c1cccc2 | 0.513 | 6.289883 | CC[C@H](NC(=O)c1ccc2c(ccn2S(=O)(=O)c2cccc3ccccc23)c1)c1ccccc1 | -0.138577 |
PQLHNGLDFSAKVIQGSLDSLPQEVRKFVEGNAQLCQPEYIHICDGSEEEYGRLLAHMQEEGVIRKLKKYDNCWLALTDPRDVARIESKTVIITQEQRDTVPIPKSGQSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLAKIGIELTDSPYVVASMRIMTRMGTSVLEALGDGEFIKCLHSVGCPLPLKKPLVNNWACNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRIASRLAKEEGWLAEHMLILGITNPEGKKKYLAAAFPSACGKTNLAMMNPTLPGWKVECVGDDIAWMKFDAQGNLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLAPGVTITSWKNKEWRPQDEEPCAHPNSRFCTPASQCPIIDPAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAHKGKVIMHDPFAMRPFFGYNFGKYLAHWLSMAHRPAAKLPKIFHVNWFRKDKNGKFLWPGFGENSRVLEWMFGRIEGEDSAKLTPIGYVPKEDALNLKGLGDVNVEELFGISKEFWEKEVEEIDKYLEDQVNADLPYEIERELRALKQRISQM | OC(=O)CSc1cccnc1C(=O)O | 28.6 | 4.543634 | O=C(O)CSc1cccnc1C(=O)O | -1.25806 |
SLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTD | OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)N(N=O)C | 14 | 4.853872 | CN(N=O)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | -1.059173 |
VSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCRRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSDDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS | Oc1ccc(cc1OS(=O)(=O)O)N(=O)=O | 25 | 4.60206 | O=[N+]([O-])c1ccc(O)c(OS(=O)(=O)O)c1 | -1.220605 |
VHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVH | COc1ccc2c(c1)nccc2Oc1ccc(cc1F)NC(=O)c1c(C)n(n(c1=O)c1ccccc1)C[C@H](O)C | 0.001 | 9 | COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1 | 1.598822 |
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG | O=C([C@@H](C[P@](=O)(c1ccc(cc1)Br)O)Cc1onc(c1)c1ccc(cc1)c1cccc(c1)Cl)N[C@H](C(=O)N[C@H](C(=O)N)C)C | 0.00028 | 9.552842 | C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)C[P@@](=O)(O)c1ccc(Br)cc1)C(N)=O | 1.953237 |
AGRRQAIVEAAERVIARQGLGGLSHRRVAAEANVPVGSTTYYFNDLDALREAALAHAANASADLLAQWRSDLDKDRDLAATLARLTTVYLADQDRYRTLNELYMAAAHRPELQRLARLWPDGLLALLEPRIGRRAANAVTVFFDGATLHALITGTPLSTDELTDAIARLVAD | CCN1[C@H](c2ccccc2)c2cc(N)ccc2-c2c1cc(N)cc2 | 2.9 | 5.537602 | CCN1c2cc(N)ccc2-c2ccc(N)cc2[C@H]1c1ccccc1 | -0.620849 |
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDSIDDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSFYNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHETHQTYDVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVYQNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIEILDEVRQANYTLHERVFVEKRKKAKLFHEINSKY | CCCCc1ccc(cc1)c1ccc(cc1)CCC[C@@H](S(=O)(=O)O)P(=O)(O)O | 0.135 | 6.869666 | CCCCc1ccc(-c2ccc(CCC[C@H](P(=O)(O)O)S(=O)(=O)O)cc2)cc1 | 0.23311 |
ESQLDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEKIQLLEALGDIEIAIKLVKTELQSPEHPLDQHYRNLHCALRPLDHESYEFKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWHGSRMSNWVGILSHGLRIAPPEAPITGYMFGKGIYFADMSSKSANYCFASRLKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVTLNGSTVPLGPASDTGILNGYTLNYNEYIVYNPNQVRMRYLLKVQFNFLQLW | Fc1cc2CN(C(=O)c2c(c1)C(=O)N)[C@@H]1CC[N@H+](CC1)C1CCC(CC1)(F)F | 2.5 | 5.60206 | NC(=O)c1cc(F)cc2c1C(=O)N(C1CC[NH+](C3CCC(F)(F)CC3)CC1)C2 | -0.579526 |
SLQEKLLSYYRNRAAIPAGEQARAKQAAVDICAELRSFLRAKLPDMPLRDMYLSGSLYDDLQVVTADHIQLIVPLVLEQNLWSCIPGEDTIMNVPGFFLVRRENPEYFPRGSSYWDRCVVGGYLSPKTVADTFEKVVAGSINWPAIGSLLDYVIRPAPEALTLEVQYEKDKHLVIDFLPSVTLGDTVLVARPHRLAQYDNLWRLSLRPAETARLRALDQADSGCRSLCLKILKAICKSTPALGHLTASQLTNVILHLAQEEADWSPDMLADRFLQALRGLISYLEAGVLPSALNPKVNLFAELTPQEIDELGYTLYCSLSEPEVLLQT | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.5 | 6.30103 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.131431 |
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])C[NH3+])[NH3+] | 0.97 | 6.013228 | [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](C[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O | -0.315935 |
YKSITIATEGSYAPYNFKDAGGKLIGFDIDLGNDLCKRMNIECKFVEQAWDGIIPSLTAGRYDAIMAAMGIQPAREKVIAFSRPYLLTPNTFLTTADSPLLKTQVAIENLPLDNITPEQKAELDKFTKIFEGVKFGVQAGTSHEAFMKQMMPSVQISTYDTIDNVVMDLKAGRIDASLASVSFLKPLTDKPDNKDLKMFGPRMTGGLFGKGVGVGIRKEDADLKALFDKAIDAAIADGTVQKLSQQWFGYDASP | NC(=N)NCCC[C@H]([N@H+]1[C@@H](O)CC[C@@H]1C(=O)O)C(=O)O | 39.900002 | 4.399027 | N=C(N)NCCC[C@@H](C(=O)O)[N@H+]1[C@@H](O)CC[C@@H]1C(=O)O | -1.350765 |
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CCSC)[NH3+] | 0.079 | 7.102373 | CSCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O | 0.382293 |
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI | CCCCCCCCCCCCCC(=O)O | 1.29 | 5.88941 | CCCCCCCCCCCCCC(=O)O | -0.395312 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | O[C@H]1[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)NC2=N[C@H]3C(=N2)C=CC=C3)C(=O)N([C@@H]([C@@H]1O)Cc1ccccc1)Cc1cccc(c1)C(=O)NC1=N[C@H]2C(=N1)C=CC=C2 | 0.000024 | 10.619789 | O=C(NC1=N[C@@H]2C=CC=CC2=N1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NC4=N[C@@H]5C=CC=CC5=N4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 2.637234 |
SIRLADLAQQLDAELHGDGDIVITGVASMQSAQTGHITFMVNPKYREHLGLCQASAVVMTQDDLPFAKSAALVVKNPYLTYARMAQILDTTPQPAQNIAPSAVIDATAKLGNNVSIGANAVIESGVELGDNVIIGAGCFVGKNSKIGAGSRLWANVTIYHEIQIGQNCLIQSGTVVGADGFGYANDRGNWVKIPQIGRVIIGDRVEIGACTTIDRGALDDTIIGNGVIIDNQCQIAHNVVIGDNTAVAGGVIMAGSLKIGRYCMIGGASVINGHMEICDKVTVTGMGMVMRPITEPGVYSSGIPLQPNKVWRKTAALVMNIDDMSKRLKSLERKV | CCc1ccc(cc1)CNC(=O)CN1C(=O)[C@H]2CCCCN2c2c1cc(cc2)C(=O)N1CCCC1 | 20 | 4.69897 | CCc1ccc(CNC(=O)CN2C(=O)[C@H]3CCCCN3c3ccc(C(=O)N4CCCC4)cc32)cc1 | -1.158478 |
SQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTL | CCCCCCCCCCCCOS(=O)(=O)O | 24 | 4.619789 | CCCCCCCCCCCCOS(=O)(=O)O | -1.209239 |
FVVPDITTRKNVGLSHDANDFTLPQPLDRYSAEDHATWATLYQRQCKLLPGRACDEFLEGLERLEVDADRVPDFNKLNEKLMAATGWKIVAVPGLIPDDVFFEHLANRRFPVTWWLREPHQLLQEPDVFHDLFGHVPLLINPVFADYLEAYGKGGVKAKALGALPMLARLYWYTVEFGLINTPAGMRIYGAGILPSKSESIYCLDSASPNRVGFDLMRIMNTRYRIDTFQKTYFVIDSFKQLFDATAPDFAPLYLQLADAQPWGAGDIAPDDLVL | [NH3+][C@H](C(=O)O)Cc1ccccc1 | 7 | 5.154902 | [NH3+][C@@H](Cc1ccccc1)C(=O)O | -0.866189 |
SDGDTAMKAFNDTFWDPNAKMFWKDSKREKHQDFWVEAELWELVMDAYQHTSDPALKAELKTQIDDVYDGTVAKYGQDWTNNPFNDDIMWWAMGSARAYQITGNPRYLEAARDHFDFVYDTQWDEEFANGGIWWLNSDHNTKNACINFPAAQAALYLYDITKDEHYLNAATKIFRWGKTMLTDGNGKVFDRIEIEHGAVPDATHYNQGTYIGSAVGLYKATGNAVYLDDAVKAAKFTKNHLVDSNGVLNYEGPNGDLKGGKTILMRNLAHLQKTLDETGQYPEFSAEFDEWLAFNIEMAWSHQNSDHIVDGNWAGGTYESWSSAAAVQALNGI | OC[C@H]1O[C@H](SC[C@H]2O[C@H](SC[C@H]3C[NH2+]C[C@H]([C@@H]3O)O)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O | 0.0247 | 7.607303 | OC[C@H]1O[C@H](SC[C@H]2O[C@H](SC[C@H]3C[NH2+]C[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 0.705993 |
MERINFIFGIHNHQPLGNFGWVFEEAYNRSYRPFMEILEEFPEMKVNVHFSGPLLEWIEENKPDYLDLLRSLIKRGQLEIVVAGFYEPVLAAIPKEDRLVQIEMLKDYARKLGYDAKGVWLTERVWQPELVKSLREAGIEYVVVDDYHFMSAGLSKEELFWPYYTEDGGEVITVFPIDEKLRYLIPFRPVKKTIEYLESLTSDDPSKVAVFHDDGEKFGVWPGTYEWVYEKGWLREFFDAITSNEKINLMTYSEYLSKFTPRGLVYLPIASYFEMSEWSLPAKQAKLFVEFVEQLKEEGKFEKYRVFVRGGIWKNFFFKYPESNFMHKRMLMVSKAVRDNPEARKYILKAQCNDAYWHGVFGGIYLPHLRRTVWENIIKAQRYLKPENKILDVDFDGRAEIMVENDGFIATIKPHYGGSIFELSSKRKAVNYNDVLPRRWEHYHEQIPEEIRRELAYDWQLRAILQDHFIKPEETLDNYRLVKYHELGDFVNQPYEYEMIENGVKLWREGGVYAEEKIPARVEKKIELTEDGFIAKYRVLLEKPYKALFGVEINLAVHSVMEKPEEFEAKEFEVNDPYGIGKVRIELDKAAKVWKFPIKTLSQSEAGWDFIQQGVSYTMLFPIEKELEFTVRFREL | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 600 | 3.221849 | C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O | -2.105429 |
DWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | O=C(Nc1cc(C)ccc1C)Nc1cc(ccc1O)S(=O)(=O)N | 0.3061 | 6.514137 | Cc1ccc(C)c(NC(=O)Nc2cc(S(N)(=O)=O)ccc2O)c1 | 0.005187 |
NREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVDKQKYTLKINHDCVPEQVIAEAIRKKTRSMGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRTSTKSLWVINSALRIKILCATYVNVNIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSREAGFSYSHAGLSNRLARDNELRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHRERVPFVLTQDFLIVISKGAECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGW | NC(=O)[C@@H](Oc1ccc2-c3nc(cn3CCOc2c1)c1ncnn1C(C)C)C | 0.0002 | 9.69897 | CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2 | 2.046916 |
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK | O=C1Nc2cncc(n2)OCCCCCOc2c(N1)cc(Cl)cc2 | 0.00794 | 8.10018 | O=C1Nc2cncc(n2)OCCCCCOc2ccc(Cl)cc2N1 | 1.021966 |
KSEIAHRFNDLGEKHFKGLVLVAFSQYLQQCPFEDHVKLVNEVTEFAKKCAADESAENCDKSLHTLFGDKLCTVATLRATYGELADCCEKQEPERNECFLTHKDDHPNLPKLKPEPDAQCAAFQEDPDKFLGKYLYEVARRHPYFYGPELLFHAEEYKADFTECCPADDKLACLIPKLDALKERILLSSAKERLKCSSFQNFGERAVKAWSVARLSQKFPKADFAEVSKIVTDLTKVHKECCHGDLLECADDRADLAKYICEHQDSISGKLKACCDKPLLQKSHCIAEVKEDDLPSDLPALAADFAEDKEICKHYKDAKDVFLGTFLYEYSRRHPDYSVSLLLRIAKTYEATLEKCCAEADPPACYRTVFDQFTPLVEEPKSLVKKNCDLFEEVGEYDFQNALIVRYTKKAPQVSTPTLVEIGRTLGKVGSRCCKLPESERLPCSENHLALALNRLCVLHEKTPVSEKITKCCTDSLAERRPCFSALELDEGYVPKEFKAETFTFHADICTLPEDEKQIKKQSALAELVKHKPKATKEQLKTVLGNFSAFVAKCCGAEDKEACFAEEGPKLVASSQLALA | OC(=O)COCC[N@@H+]1CC[N@H+](CC1)[C@H](c1ccc(cc1)Cl)c1ccccc1 | 253 | 3.596879 | O=C(O)COCC[NH+]1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 | -1.865005 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSFIGYPITLFVEK | O[C@@H]1CC[C@H](CC1)Nc1cc(ccc1C(=O)N)n1nc(c2c1CC(C)(C)CC2=O)C(F)(F)F | 0.004 | 8.39794 | CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1 | 1.212854 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(Nc1cc(cc(c1O)N(=O)=O)S(=O)(=O)N)Nc1ccc(c(c1)C)F | 0.37 | 6.431798 | Cc1cc(NC(=O)Nc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)ccc1F | -0.047598 |
PQITLWQRPIVTIKIGGQLREALLDTGADDTVLEDIDLPGRWKPKLIVGIGGFVKVRQYEQVPIEIAGHKVVGTVLIGPTPSNIIGRNLMTQLGATLNF | CCCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)[NH3+])CC(C)C)CCC(=O)O)C | 0.022 | 7.657578 | CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(C)C)C(N)=O | 0.738223 |
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CCc1ccccc1)[NH3+] | 0.093 | 7.031517 | [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O | 0.336869 |
ASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTV | CO[P@@](=O)([C@]([C@H]1SC(=C(N1Cc1cnc(nc1N)C)C)CCO[P@@](=O)(OP(=O)(O)O)O)(c1ccccc1)O)O | 97 | 4.013228 | CO[P@](=O)(O)[C@@](O)(c1ccccc1)[C@H]1SC(CCO[P@](=O)(O)OP(=O)(O)O)=C(C)N1Cc1cnc(C)nc1N | -1.598092 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | CCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(-n3c1nnc3C)ccc(c2)OC | 0.0552 | 7.258061 | CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21 | 0.482101 |
QRWELALGRFWDYLRWVQTLSEQVQEELLSSQVTQELRALMDETMKELKAYKSELEEQLTPVAEETRARLSKELQAAQARLGADMEDVRGRLVQYRGEVQAMLGQSTEELRVRLASHLRKLRKRLLRDADDLQKRLAVYQA | Clc1cc(cc(c1)C1(CCC1)C(=N)N)c1ccc(cc1)C(O)(C)C | 30 | 4.522879 | CC(C)(O)c1ccc(-c2cc(Cl)cc(C3(C(=N)N)CCC3)c2)cc1 | -1.271366 |
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | OCc1csc(n1)C1=CC=NC2=NC=C[C@@H]12 | 0.7 | 6.154902 | OCc1csc(C2=CC=NC3=NC=C[C@@H]23)n1 | -0.225111 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF | O[C@@H](C[C@@H]([C@@H](c1ccccc1)C)C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[N@@H+]1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)Cc1ccc2c(c1)OCO2 | 0.12 | 6.920819 | C[C@H](c1ccccc1)[C@H](C[C@H](O)C[N@@H+]1CC[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H]1C(=O)NC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 0.265902 |
PLPTPVGMEIMPPQPPLPPDSSSQDCDPTASLRPFATKAEADAAVADIRARGRLIVGLDIGSNLFSFRDPITGEITGFDVDIAGEVARDIFGVPSHVEYRILSAAERVTALQKSQVDIVVKTMSITCERRKLVNFSTVYLDANQRILAPRDSPITKVSDLSGKRVCVARGTTSLRRIREIAPPPVIVSVVNWADCLVALQQREIDAVSTDDTILAGLVEEDPYLHIVGPDMADQPYGVGINLDNTGLVRFVNGTLERIRNDGTWNTLYRKWLTVLGPAPAPPTPRYVD | OC(=O)CC[C@@H](C(=O)O)[NH3+] | 15.2 | 4.818156 | [NH3+][C@@H](CCC(=O)O)C(=O)O | -1.08207 |
DLVLTQSPASLAVSLGQRATISCRASKSVSTSGYNYMHWYQQKPGQPPKLLIYLASNLASGVPARFSGSGSGTDFTLNIHPVEEEDAATYYCLYSREFPPWTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC | COC(=O)[C@H]1[C@H](C[C@H]2[N@@H+]([C@@H]1CC2)C)OC(=O)c1ccccc1 | 0.4 | 6.39794 | COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[N@H+]2C | -0.069304 |
ATTLKEAADGAGRDFGFALDPNRLSEAQYKAIADSEFNLVVAENAMKWDATEPSQNSFSFGAGDRVASYAADTGKELYGHTLVWHSQLPDWAKNLNGSAFESAMVNHVTKVADHFEGKVASWDVVNEAFADGGGRRQDSAFQQKLGNGYIETAFRAARAADPTAKLCINDYNVEGINAKSNSLYDLVKDFKARGVPLDCVGFQSHLIVGQVPGDFRQNLQRFADLGVDVRITELDIRMRTPSDATKLATQAADYKKVVQACMQVTRCQGVTVWGITDKYSWVPDVFPGEGAALVWDASYAKKPAYAAVMEAF | O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1Cn2ccnc2[C@@H]([C@H]1O)O | 0.15 | 6.823909 | O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2Cn3ccnc3[C@H](O)[C@H]2O)[C@@H]1O | 0.203776 |
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | [NH3+]CCc1ccc(c(c1)C1CCCCC1)O | 220 | 3.657577 | [NH3+]CCc1ccc(O)c(C2CCCCC2)c1 | -1.826093 |
KAAAPACPRFDDPVHAAADPRVDVERITPDPVWRTTCGTLYRSDSRGPAVVFEQGFLPKDVIDGQYDIESYVLVNQPSPYVSTTYDHDLYKTWYKSGYNYYIDAPGGVDVNKTIGDRHKWADQVEVAFPGGIRTEFVIGVCPVDKKTRTEKMSECVGNPHYEPWH | OC(=O)CCCn1ccc2-c(c1)c1ccc(cc1c(=O)n2)F | 50 | 4.30103 | O=C(O)CCCn1ccc2nc(=O)c3cc(F)ccc3c-2c1 | -1.413589 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H](O[C@H]1CO[C@@H]2[C@H]1CCO2)[NH2+][C@H]([C@@H](CN(S(=O)(=O)c1ccc(cc1)C(=O)O)CC(C)C)O)Cc1ccccc1 | 0.000013 | 10.896196 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)[NH2+][C@@H](O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(C(=O)O)cc1 | 2.814433 |
MSKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNVYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAE | Brc1c(Br)c(Br)c(c2c1nc1n2CCN1C)Br | 0.1 | 7 | CN1CCn2c1nc1c(Br)c(Br)c(Br)c(Br)c12 | 0.316664 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Clc1cc(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N | 0.038 | 7.420217 | NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | 0.586056 |
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE | O=S(=O)(N1CCCC1)CCC1CCCC1 | 16 | 4.79588 | O=S(=O)(CCC1CCCC1)N1CCCC1 | -1.096351 |
QKPSLYRVLILNDDYTPMEFVVYVLERFFNKSREDATRIMLHVHQNGVGVCGVYTYEVAETKVAQVIDSARRHQHPLQCTMEKD | CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@H](CC(C)C)[NH3+])C | 0.214 | 6.669586 | CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O | 0.104843 |
GSVSCLANALLNLRSSTDYNADHGVKNSILNFSNSKDASRFDGSESWSSSVLDKNQFIVAGSDSVKHFVAISTQGRGDHDQWVTSYKLRYTLDNVNWVEYNNGEIINANKDRNSIVTINFNPPIKARSIAIHPQTYNNHISLRWELYALPVKSYSNPSVQVGEVSIGDRSLNSGTGSRTIVRHVKFPVEFLSVPIVSIGCKKVDAHTDNGQMRWEGKSENITTKGFDLTFITWGNNAVYDLTFDYVAVEFNN | OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)NC(=O)C | 1,150 | 2.939302 | CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O | -2.286564 |
DYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYVCDVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTWHIGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLAPVLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIGFSSLNSRLTMSRAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQFNLYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGNDKYSTLNAAYSFYNVTTTATFKQLMQDAILLAKRNNFDVFNALEVMQNKSVFEDLKFGEGDGSLKYYLYNWKCASFAPAHVGIVLL | CCCCc1c(C)nc2c(c1SCCC#N)cc(cc2)OC | 1.73 | 5.761954 | CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N | -0.477021 |
LYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQR | O=C(Nc1ccc(cc1)c1ccccc1)CCn1nnc(c1)c1c(c2ccccc2)n(c2c1cc(C(=O)O)c(c2)O)C | 5.2 | 5.283997 | Cn1c(-c2ccccc2)c(-c2cn(CCC(=O)Nc3ccc(-c4ccccc4)cc3)nn2)c2cc(C(=O)O)c(O)cc21 | -0.78343 |
MENSFKAALKAGRPQIGLWLGLSSSYSAELLAGAGFDWLLIDGEHAPNNVQTVLTQLQAIAPYPSQPVVRPSWNDPVQIKQLLDVGTQTLLVPMVQNADEAREAVRATRYPPAGIRGVGSALARASRWNRIPDYLQKANDQMCVLVQIETREAMKNLPQILDVEGVDGVFIGPADLSADMGYAGNPQHPEVQAAIEQAIVQIRESGKAPGILIANEQLAKRYLELGALFVAVGVDTTLLARAAEALAARFG | OC(=O)C(=O)C | 320 | 3.49485 | CC(=O)C(=O)O | -1.930414 |
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKV | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)Cc1ccccc1)C(=O)N)NC(=O)C | 0.27 | 6.568636 | CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O | 0.040126 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(c1ccc(cc1)S(=O)(=O)N)NCC(C(C(F)(F)F)(F)F)(F)F | 0.0024 | 8.619789 | NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)cc1 | 1.355076 |
STNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT | COc1cc(ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C)C(=O)N1CCC(CC1)[N@@H+]1CC[N@H+](CC1)C | 0.192 | 6.716699 | COc1cc(C(=O)N2CCC([NH+]3CC[NH+](C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C | 0.135045 |
YKDDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR | O[C@H]1CC[C@@H]2O[C@H]([C@@H](C2)C)/C(=C/CCC2=NCCC[C@@]32[C@@H](/C=C/1\C)C(=C(CC3)[C@@H]1C[C@@H](C(=O)O1)C)C)/C | 0.000005 | 11.327902 | CC1=C([C@@H]2C[C@H](C)C(=O)O2)CC[C@]23CCCN=C2CC/C=C(\C)[C@@H]2O[C@@H](CC[C@H](O)/C(C)=C/[C@@H]13)C[C@H]2C | 3.091191 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGVGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | O[C@H](C[N@@H+]1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1 | 0.027 | 7.568636 | CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 0.681205 |
DEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAIMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV | [NH3+]Cc1ccc(cc1)C[N@H+]1CCC[N@@H+](CC1)C | 132 | 3.879426 | C[N@H+]1CCC[N@H+](Cc2ccc(C[NH3+])cc2)CC1 | -1.68387 |
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTV | CCc1ccccc1c1ccc(cc1Cl)C[NH3+] | 17 | 4.769551 | CCc1ccccc1-c1ccc(C[NH3+])cc1Cl | -1.11323 |
KSLLKSDDLYQYILDTSVYPREPESMKELREITAKHPWNLMTTSADEGQFLNMLIKLIGAKKTMEIGVYTGYSLLATALALPEDGTILAMDINRENYELGLPCIEKAGVAHKIDFREGPALPVLDDLIADEKNHGSFDFVFVDADKDNYLNYHDRLLKLVKLGGLIGYDNTLWNGSVVLPDDAPMRKYIRFYRDFVLVLNKALAADERVEICQLPVGDGVTLCRRVK | C[S@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+] | 7.32 | 5.135489 | C[S@@H](CC[C@H]([NH3+])C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -0.878635 |
KKGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVESQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | COc1cccc(c1)CN1C[C@H](NC1=O)C(=O)N[C@H]([C@@H](C[NH2+]Cc1cccc(c1)N(C)C)O)Cc1ccccc1 | 0.449 | 6.347754 | COc1cccc(CN2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(N(C)C)c3)NC2=O)c1 | -0.101477 |
DKGSVGIAMPTKSSARWIDDGNNIVKQLQEAGYKTDLQYADDDIPNQLSQIENMVTKGVKVLVIASIDGTTLSDVLKQAGEQGIKVIAYDRLIRNSGDVSYYATFDNFQVGVLQATSITDKLGLKDGKGPFNIELFGGSPDDNNAFFFYDGAMSVLKPYIDSGKLVVKSGQMGMDKVGTLRWDPATAQARMDNLLSAYYTDAKVDAVLSPYDGLSIGIISSLKGVGYGTKDQPLPVVSGQDAEVPSVKSIIAGEQYSTIFKDTRELAKVTVNMVNAVMEGKEPEVNDTKTYENGVKVVPSYLLKPVAVTKENYKQVLVDGGYYKEDQLK | O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O | 31 | 4.508638 | O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | -1.280496 |
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDNIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK | CCNc1nc(ncc1C(F)(F)F)Nc1cc(F)c(cc1OC)C(=O)N1CCOCC1 | 0.194 | 6.712198 | CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F | 0.13216 |
RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL | [NH3+]C[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)O)O | 15 | 4.823909 | CC(=O)N[C@@H]1[C@@H]([NH3+])C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)C[NH3+] | -1.078382 |
SLALSLTADQMVSALLDAEPPILYSEYRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL | Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)/C=C/c1ccccc1C(F)(F)F)C | 0.00005 | 10.30103 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/c1ccccc1C(F)(F)F | 2.432884 |
RQQLALLSVSEKAGLVEFARSLNALGLGLIASGGTATALRDAGLPVRDVSDLTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMNKQDFSLVRVVVCNLYPFVKTVSSPGVTVPEAVEKIDIGGVALLRAAAKNHARVTVVCDPADYSSVAKEMAASKDKDTSVETRRHLALKAFTHTAQYDAAISDYFRKEYSKGVSQLPLRYGMNPHQSPAQLYTTRPKLPLTVVNGSPGFINLCDALNAWQLVKELKQALGIPAAASFKHVSPAGAAVGIPLSEEEAQVCMVHDLHKTLTPLASAYARSRGADRMSSFGDFIALSDICDVPTAKIISREVSDGVVAPGYEEEALKILSKKKNGGYCVLQMDPNYEPDDNEIRTLYGLQLMQKRNNAVIDRSLFKNIVTKNKTLPESAVRDLIVASIAVKYTQSNSVCYAKDGQVIGIGAGQQSRIHCTRLAGDKANSWWLRHHPRVLSMKFKAGVKRAEVSNAIDQYVTGTIGEDEDLVKWQAMFEEVPAQLTEAEKKQWIAKLTAVSLSSDAFFPFRDNVDRAKRIGVQFIVAPSGSAADEVVIEACNELGITLIHTNLRLFHH | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(C(=O)/C=C/c1n(cnc1C(=O)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)Cc1ccc2c(n1)c(=O)[nH]c(n2)N | 0.02 | 7.69897 | NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1/C=C/C(=O)N(Cc1ccc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | 0.764759 |
MFKCMEALGMESGEIHSDQITASSQYSTNWSAERSRLNYPENGWTPGEDSYREWIQVDLGLLRFVTAVGTQGAISKETKKKYYVKTYKIDVSSNGEDWITIKEGNKPVLFQGNTNPTDVVVAVFPKPLITRFVRIKPATWETGISMRFEVYGCKIT | NC(=N)NCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1 | 17 | 4.769551 | N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O | -1.11323 |
KVSEQLKCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPDE | COc1cc2c(cc1c1c(C)noc1C)N=C1[C@@H]2C(=NC=C1)c1c(C)[nH]nc1C1CC1 | 0.0446 | 7.350665 | COc1cc2c(cc1-c1c(C)noc1C)N=C1C=CN=C(c3c(C4CC4)n[nH]c3C)[C@@H]12 | 0.541468 |
PIELLPETPSQTAGPYVHIGLALEAAGNPTRDQEIWNRLAKPDAPGEHILLLGQVYDGNGHLVRDSFLEVWQADANGEYQDAYNLENAFNSFGRTATTFDAGEWTLHTVKPGVVNNAAGVPMAPHINISLFARGINIHLHTRLYFDDEAQANAKCPVLNLIEQPQRRETLIAKRCEVDGKTAYRFDIRIQGEGETVFFDF | OC(=O)Cc1cccc(c1)O | 10,000 | 2 | O=C(O)Cc1cccc(O)c1 | -2.888731 |
LTSCPPLWTGFNGKCFRLFHNHLNFDNAENACRQFGLASCSGDELATGHLASIHSAESQAFLTELVKTSLPDLITGGWAPQVYIGMKVGSTNSDQTWTDGSSVDYDGWVSGEPNNGPNSRGAIAAGDYSRGFWADVYSNNNFKYICQLPCVHYTLE | OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O | 1,190 | 2.924453 | OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O | -2.296083 |
EVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAG | SC[C@@H]1SC[C@@H]2[N@H+]1[C@H](CS2)C(=O)O | 10 | 5 | O=C(O)[C@H]1CS[C@@H]2CS[C@@H](CS)[N@H+]12 | -0.965494 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFA | COc1ccc(cc1)N1Cc2ccc(cc2OC1=O)O | 0.055 | 7.259637 | COc1ccc(N2Cc3ccc(O)cc3OC2=O)cc1 | 0.483112 |
SQDNREIVMKYISYKLSQRGYEWDTESEVVHQTLRQAGDDFSLRYRRDFAEMSSQLHLTPGTAYASFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSVLVDNIAAWMATYLNDHLHTWIQDNGGWDAFVELYG | OC(=O)C[N+](CC[C@@H](Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CC[N@H+](CC1)Cc1ccccc1c1ccc(cc1)Cl)CSc1ccccc1)(C)C | 0.5 | 6.30103 | C[N+](C)(CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-])CC(=O)O | -0.131431 |
ADCGLRPLFEKKSLEDKTERELLESYIDIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | O=C([C@@H]1C=CCn2n1c(=O)n(c2=O)CCS(=O)(=O)c1ccccc1)NC[C@@H]1CC[C@H](CC1)[NH3+] | 0.00078 | 9.107905 | [NH3+][C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n(CCS(=O)(=O)c4ccccc4)c(=O)n32)CC1 | 1.667998 |
EPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | Clc1cccc(c1)CCc1cccnc1N | 32 | 4.49485 | Nc1ncccc1CCc1cccc(Cl)c1 | -1.289335 |
PMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKE | Nc1nc2Sc3cccc(c3)OCCCCOc3cc(-c(n1)c2)c(C)cc3 | 0.04 | 7.39794 | Cc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCCO2 | 0.571775 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.